SavedAdd your journal

Journals / Cumhuriyet Science Journal / 2020 / Cilt: 41 - Sayı: 1

Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study

Koray SAYIN
Ayhan ÜNGÖRDÜ
Pages
11–21
Publication Date
2022-10-12
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

According to QCD rankings, antioxidant activity of baicalinis increased with the complexing of studied ligand.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Molecular simulation analyses of baicalin and its vanadium complexes were done at B3LYP/6-31+G(d) and B3LYP/ANL2DZ levels, respectively.
📊
Key Findings & Data:The conformer analyses were performedfor baicalin and the most stable one is determined at OPLS3e method by using Maestro 11.9program.
💡
Conclusion & Impact:According to QCD rankings, antioxidant activity of baicalinis increased with the complexing of studied ligand.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

Molecular simulation analyses of baicalin and its vanadium complexes were done at B3LYP/6-31+G(d) and B3LYP/ANL2DZ levels, respectively. The conformer analyses were performedfor baicalin and the most stable one is determined at OPLS3e method by using Maestro 11.9program. Structural and spectral analyses of the baicalin – vanadium complex is performed ingas phase and water. Potential energy distribution (PED) analyses were done to evaluate theinfrared (IR) spectra. 1H- and 13C-NMR spectra of V (IV) complex are analyzed. Finally,biological reactivity of related compounds is compared with that of cisplatin by using quantumchemical descriptors (QCD). Antioxidant properties of related structures are compared witheach other by using same QCDs. According to QCD rankings, antioxidant activity of baicalinis increased with the complexing of studied ligand.

🔖

Cite This Article

SAYIN, K., ÜNGÖRDÜ, A. (2022). Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study. Cumhuriyet Science Journal, Cilt: 41 - Sayı: 1, 11–21. https://ajindex.com/articles/477655

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (14)

  1. Harborne J. B. and Williams C.A., Advances in flavonoid research since 1992, Phytochemistry 55 (2000) 481-504
  2. Heim K. E., Tagliaferro A. R. and Bobilya D. J., Flavonoid antioxidants: chemistry, metabolism and structure-activity relationships, Journal of Nutritional Biochemistry 13 (2002) 572-584
  3. Hollman P. C. H. and Katan M. B., Dietary Flavonoids: Intake, Health Effects and Bioavailability, Food and Chemical Toxicology 37 (9,10) (1999) 937-942
  4. Mullie P., Clarys P., Deriemaeker P. and Hebbelinck M., Estimation of Daily Human Intake of Food Flavonoids, Plant Foods for Human Nutrition 62(3) (2007) 93-98
  5. Hertog M. G. L., Feskens E. J. M., Kromhout D., Hertog M. G. L., Hollman P. C. H., Hertog M. G. L. and Katan M. B., Dietary antioxidant flavonoids and risk of coronary heart disease: the Zutphen Elderly Study, The Lancet 342 (8878) (1993) 1007-1011
  6. Mullie P., Clarys P., Deriemaeker P. and Hebbelinck M., Estimation of daily human intake of food flavonoids, International Journal of Food Science and Nutrition 59(4) (2008) 291- 298
  7. Chun O. K., Chung S. J. and Song W. O., Estimated Dietary Flavonoid Intake and Major Food Sources of U.S. Adults, The Journal of Nutrition 137(5) (2007) 1244-1252
  8. Marchand L. L., Murphy S. P., Hankin J. H., Wilkens L. R. and Kolonel L. N., Intake of Flavonoids and Lung Cancer, JNCI: Journal of the National Cancer Institute 92(2) (2000) 154- 160
  9. Catoni C., Schaefer H. M. and Peters A., Blackwell Publishing Ltd Fruit for health: the effect of flavonoids on humoral immune response and food selection in a frugivorous bird, Functional Ecology 22 (2008) 649-654
  10. Wenner C.A., Parker K., Simon M.A., Adams L, Greene K. and Standish L.J, Botanical medicines with gynecological anticancer activity: a literature review., Journal of the American Medical Women's Association (1972), 54-4 (1999) 184-190
  11. Lai M. Y., Hsiu S. L., Tsai S. Y., Hou Y. C. and Chao P. D. L., Comparison of metabolic pharmacokinetics of baicalin and baicalein in rats, Journal of Pharmacy and Pharmacology 55(2) (2003) 205-209
  12. Medina J. J. M., Naso L. G., Pérez A. L., Rizzi A., Ferrer E. G. and Williams P. A. M., Antioxidant and anticancer effects and bioavailability studies of the flavonoid baicalin and its oxidovanadium(IV) complex, Journal of Inorganic Biochemistry 166 (2017) 150-161
  13. R.D. Dennington II, T.A. Keith, J.M. Millam, GaussView 5.0, Wallingford, CT, 2009
  14. M. J. Frisch, G. W. Trucks, H. B. Schlegel,